4G8R

Crystal Structure of a novel small molecule inactivator bound to plasminogen activator inhibitor-1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-D
Synchrotron site	APS
Beamline	21-ID-D
Temperature [K]	100
Detector technology	CCD
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97872
Spacegroup name	C 1 2 1
Unit cell lengths	134.963, 65.504, 96.990
Unit cell angles	90.00, 100.62, 90.00

Refinement procedure

Resolution	38.580 - 2.190
R-factor	0.1773
Rwork	0.175
R-free	0.21480
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.060
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	BUSTER-TNT (BUSTER 2.11.1)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.240
High resolution limit [Å]	2.190	5.970	2.200
Rmerge	0.095	0.056	0.367
Number of reflections	42733
<I/σ(I)>	10.7
Completeness [%]	99.9	99.6	99.4
Redundancy	7.2	6.9	6.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		298	0.99 - 1.54 M ammonium sulfate, 200 mM NaCl and 100 mM Na Cacodylate pH 6.5 - 6.8., VAPOR DIFFUSION, temperature 298.0K